MSM PELEΒΆ

MSM-PELE (https://github.com/NostrumBioDiscovery/msm_pele) is a Python package, developed at the Electronic and Atomic Protein Modelling group of the Barcelona Supercomputing Center, aimed at estimating absolute binding free energies.

You can check the documentation on how to install and configure MSM-PELE at https://nostrumbiodiscovery.github.io/msm_pele/

Paper: https://pubs.acs.org/doi/10.1021/acs.jctc.9b00753